A general multiconfiguration paired excitation self-consistent field theory (MC PE SCF)

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Abstract

A multiconfigurational paired excitation SCF (MC PE SCF) framework is described, in an attempt to generalize Veillard and Clementi's MC SCF theory. It is shown that a MC PE wavefunction can give a set of diagonal. Fock operators entering the variational Euler equations and, as a consequence, a recently described coupling operator technique can be used to solve the Hartee-Fock problem in this case. Monoconfigurational open or closed shells can be solved in the MC PE approach by means of a unique computational algorithm. © 1977.

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Carbó, R., & Hernández, J. A. (1977). A general multiconfiguration paired excitation self-consistent field theory (MC PE SCF). Chemical Physics Letters, 47(1), 85–91. https://doi.org/10.1016/0009-2614(77)85312-8

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